hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide

C60H76N2O6S6 — CID 139091825

About hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide

hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide (PubChem CID 139091825) has the molecular formula C60H76N2O6S6 and a molecular weight of 1113.68 g/mol. Its IUPAC name is hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide
• PubChem CID: 139091825
• Molecular Formula: C60H76N2O6S6
• Molecular Weight: 1113.68 g/mol
• Exact Mass: 1112.40
• IUPAC Name: hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide
• SMILES: CCCCCC.Cc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2O)Sc2cc(C(C)(C)C)cc(c2NS(=O)(=O)c2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2O)S3)cc1
• InChI: InChI=1S/C54H62N2O6S6.C6H14/c1-31-15-19-37(20-16-31)67(59,60)55-47-39-23-33(51(3,4)5)24-40(47)64-44-28-36(54(12,13)14)30-46(50(44)58)66-42-26-34(52(6,7)8)25-41(48(42)56-68(61,62)38-21-17-32(2)18-22-38)65-45-29-35(53(9,10)11)27-43(63-39)49(45)57;1-3-5-6-4-2/h15-30,55-58H,1-14H3;3-6H2,1-2H3
• InChIKey: FZCSIGBISMBCMP-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.68
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?

The IUPAC name of hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide (CID 139091825) is hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide.

What is the SMILES notation for hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?

The canonical SMILES for hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide is CCCCCC.Cc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2O)Sc2cc(C(C)(C)C)cc(c2NS(=O)(=O)c2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2O)S3)cc1.

What is the InChIKey of hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?

The InChIKey is FZCSIGBISMBCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N2O6S6.C6H14/c1-31-15-19-37(20-16-31)67(59,60)55-47-39-23-33(51(3,4)5)24-40(47)64-44-28-36(54(12,13)14)30-46(50(44)58)66-42-26-34(52(6,7)8)25-41(48(42)56-68(61,62)38-21-17-32(2)18-22-38)65-45-29-35(53(9,10)11)27-43(63-39)49(45)57;1-3-5-6-4-2/h15-30,55-58H,1-14H3;3-6H2,1-2H3.

What are the key properties of hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?

hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide has a molecular weight of 1113.68 g/mol, XLogP of 18.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide is sourced from PubChem (CID 139091825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).